CID 523057

3-acetyl-1-methylpyrrole

Structural Information

Molecular Formula
C7H9NO
SMILES
CC(=O)C1=CN(C=C1)C
InChI
InChI=1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
InChIKey
SZYIVZGXCXFXDN-UHFFFAOYSA-N
Compound name
1-(1-methylpyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

257
Patents

123.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 122.8
[M+Na]+ 146.057628 132.0
[M-H]- 122.061134 125.7
[M+NH4]+ 141.102233 145.9
[M+K]+ 162.031568 131.3
[M+H-H2O]+ 106.065670 117.3
[M+HCOO]- 168.066611 146.9
[M+CH3COO]- 182.082261 171.1
[M+Na-2H]- 144.043076 127.9
[M]+ 123.06786142 123.7
[M]- 123.06895858 123.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe